1,2,4,5-tetramethylcyclohexa-1,4-diene

• ChemBase ID: 147406
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1=C(CC(=C(C1)C)C)C
• Canonical SMILES: CC1=C(C)CC(=C(C1)C)C
• InChI: InChI=1S/C10H16/c1-7-5-9(3)10(4)6-8(7)2/h5-6H2,1-4H3
• InChIKey: GACALPFXAWHEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetramethylcyclohexa-1,4-diene
• IUPAC Traditional name: 1,2,4,5-tetramethylcyclohexa-1,4-diene
• Synonyms: 1,2,4,5-Tetramethyl-1,4-cyclohexadiene; 1,2,4,5-四甲基-1,4-环己二烯

Database IDs

• CAS Number: 26976-92-1
• MDL Number: MFCD00010373
• PubChem SID: 162241594
• PubChem CID: 5052860

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9170136
• LogD (pH = 7.4): 2.9170136
• Log P: 2.9170136
• Molar Refractivity: 46.9672 cm^3
• Polarizability: 18.013159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H16